N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine

C15H16N2O2S — CID 63808522

IUPACN-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O2S/c1-2-16-11-12-5-3-4-6-15(12)20-14-9-7-13(8-10-14)17(18)19/h3-10,16H,2,11H2,1H3
InChIKeyONCRZKXCOCJYPW-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.86
Rot. Bonds6

About N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine

N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine (PubChem CID 63808522) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
PubChem CID63808522
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O2S/c1-2-16-11-12-5-3-4-6-15(12)20-14-9-7-13(8-10-14)17(18)19/h3-10,16H,2,11H2,1H3
InChIKeyONCRZKXCOCJYPW-UHFFFAOYSA-N
XLogP3.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63807291
N-[(2-phenylsulfanylphenyl)methyl]ethanamine
CID 21402704
2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 69012091
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 161379481
1-tert-butyl-2-(4-nitrophenyl)sulfanylbenzene
CID 125465489
(1S)-1-[2-(4-nitrophenyl)sulfanylphenyl]ethanamine
CID 55184275
N-[(2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63805494
N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine
CID 63809238
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628228
1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
CID 18431132

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine (CID 63808522) is N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine is CCNCc1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is ONCRZKXCOCJYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-16-11-12-5-3-4-6-15(12)20-14-9-7-13(8-10-14)17(18)19/h3-10,16H,2,11H2,1H3.
What are the key properties of N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 288.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 63808522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).